qe_dic = {
'&CONTROL': {
'pseudo_dir': '../'
},
'&SYSTEM': {
'occupations': 'fixed',
'ecutwfc': 30,
'ecutrho': 120,
'lspinorb': True,
'noncolin': True,
'nbnd': 36
}
}
w90_dic = {
'num_wann': 6,
'num_iter': 2000,
'spinors': 'true'
}
atoms = {
'W': {'weight': 183.840,
'pseudo_potential': 'pslibrary.1.0.0/rel-pbe/PSEUDOPOTENTIALS/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF',
'loc': [np.array([0, 0, 0])],
'projections': ['dxy', 'dz2', 'dx2-y2'],
'color': 'red'
},
'Se': {'weight': 78.960,
'pseudo': 'pseudo/Se_pbe_v1.uspp.F.UPF',
'loc': [np.array([0, 1.919689645, 1.67871166]), np.array([0, 1.919689645, -1.67871166])],
'color': 'blue'
}
}
data_dir = '../'*3 + 'dft_data'
wse2 = moire.dft.W90(w90_dic, qe_dic, "/home/hidde/hidde/Unige/dft/wse2", 'wse2',
[np.array([3.325, 0, 0]), np.array([-1.6625, 2.8795344676, 0])], data_dir=data_dir)
wse2.set_atoms(atoms)
wse2.set_k_grid(8)
wse2.set_k_path([(0, 0, 0), (0.5, 0, 0), (1/3, 1/3, 0), (0, 0, 0)], ["Γ", "M", "K", "Γ"], 100)
wse2.set_window(-12, 1, -6, -2.8, 500)
